Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method

Edyta Małolepsza, Henryk A. Witek*, Keiji Morokuma

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

An optimization technique for enhancing the quality of repulsive two-body potentials of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method is presented and tested. The new, optimized potentials allow for significant improvement of calculated harmonic vibrational frequencies. Mean absolute deviation from experiment computed for a group of 14 hydrocarbons is reduced from 59.0 to 33.2 cm-1 and maximal absolute deviation, from 436.2 to 140.4 cm-1. A drawback of the new family of potentials is a lower quality of reproduced geometrical and energetic parameters.

Original languageEnglish
Pages (from-to)237-243
Number of pages7
JournalChemical Physics Letters
Volume412
Issue number4-6
DOIs
StatePublished - 5 Sep 2005

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